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Geometry for CHClCHCH2CH3 ((Z)-1-Chloro-1-butene) 1A' CS

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3- INChIKey=DUDKKPVINWLFBI-ARJAWSKDSA-N

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0757 -1.5577 0.0000   -0.2754 2.5806 0.0000
H2 2.6876 -2.4654 0.0000   -0.7418 3.5709 0.0000
H3 2.3330 -0.9728 0.8897   0.3588 2.5021 0.8897
H4 2.3330 -0.9728 -0.8897   0.3588 2.5021 -0.8897
C5 0.5791 -1.9265 0.0000   -1.3584 1.4838 0.0000
H6 0.3533 -2.5458 -0.8796   -2.0060 1.6068 -0.8796
H7 0.3533 -2.5458 0.8796   -2.0060 1.6068 0.8796
C8 0.0000 0.5206 0.0000   0.4472 -0.2665 0.0000
Cl9 -1.2538 1.8728 0.0000   0.9669 -2.0358 0.0000
H10 1.0030 0.9147 0.0000   1.2992 0.3933 0.0000
C11 -0.3740 -0.7469 0.0000   -0.8331 0.0611 0.0000
H12 -1.4340 -0.9869 0.0000   -1.5819 -0.7266 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 Cl9 H10 C11 H12
C1 1.0947 1.0954 1.0954 1.5414 2.1718 2.1718 2.9373 4.7806 2.6951 2.5804 3.5558
H2 1.0947 1.7735 1.7735 2.1763 2.4959 2.4959 4.0174 5.8613 3.7766 3.5110 4.3788
H3 1.0954 1.7735 1.7794 2.1857 3.0861 2.5286 2.9094 4.6641 2.4744 2.8584 3.8706
H4 1.0954 1.7735 1.7794 2.1857 2.5286 3.0861 2.9094 4.6641 2.4744 2.8584 3.8706
C5 1.5414 2.1763 2.1857 2.1857 1.0992 1.0992 2.5147 4.2184 2.8727 1.5166 2.2216
H6 2.1718 2.4959 3.0861 2.5286 1.0992 1.7593 3.2096 4.7834 3.6292 2.1304 2.5295
H7 2.1718 2.4959 2.5286 3.0861 1.0992 1.7593 3.2096 4.7834 3.6292 2.1304 2.5295
C8 2.9373 4.0174 2.9094 2.9094 2.5147 3.2096 3.2096 1.8441 1.0777 1.3215 2.0806
Cl9 4.7806 5.8613 4.6641 4.6641 4.2184 4.7834 4.7834 1.8441 2.4518 2.7635 2.8654
H10 2.6951 3.7766 2.4744 2.4744 2.8727 3.6292 3.6292 1.0777 2.4518 2.1580 3.0911
C11 2.5804 3.5110 2.8584 2.8584 1.5166 2.1304 2.1304 1.3215 2.7635 2.1580 1.0868
H12 3.5558 4.3788 3.8706 3.8706 2.2216 2.5295 2.5295 2.0806 2.8654 3.0911 1.0868
Maximum atom distance is 5.8613Å between atoms H2 and Cl9.
picture of (Z)-1-Chloro-1-butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C11 115.094 C5 C11 C8 124.621
Cl9 C8 C11 120.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.531 C1 C5 H7 109.531
H2 C1 H3 108.150 H2 C1 H4 108.150
H2 C1 C5 110.142 H3 C1 H4 108.625
H3 C1 C5 110.842 H4 C1 C5 110.842
C5 C11 H12 116.181 H6 C5 H7 106.307
H6 C5 C11 108.003 H7 C5 C11 108.003
C8 C11 H12 119.199 Cl9 C8 H10 111.385
H10 C8 C11 127.891

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.